Mrv1909 01172002122D          

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M  END
> <DATABASE_ID>
DBSALT001086

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)[C@H](O)CCN)=C\NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)[C@H](O)CCN)=C\NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C25H43N13O10.3H2O4S/c2*26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43;3*1-5(2,3)4/h2*7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48);3*(H2,1,2,3,4)/b2*13-7-;;;/t2*10-,11-,12+,14+,15+,16-,18+;;;/m11.../s1

> <INCHI_KEY>
DZKQVWCTFCSEKF-QOEBQMAPSA-N

> <FORMULA>
C50H92N26O32S3

> <MOLECULAR_WEIGHT>
1665.62

> <EXACT_MASS>
1664.553308428

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
203

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.979156295961016

> <JCHEM_AVERAGE_POLARIZABILITY>
65.92384705978307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((3R,4R)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]-4-hydroxyhexanamide); tris(sulfuric acid)

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-11.960219151554895

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.89874005867531

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.710745867328848

> <JCHEM_PKA_STRONGEST_BASIC>
10.522800458827861

> <JCHEM_POLAR_SURFACE_AREA>
392.85999999999996

> <JCHEM_REFRACTIVITY>
161.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001086

> <NAME>
Enviomycin sulfate

> <DRUG_DRUGBANK_ID>
DB08993

> <DRUG_NAME>
Enviomycin

> <CAS_NUMBER>
53760-33-1

> <UNII>
67846BXW65

$$$$